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164256449 molecular structure
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(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3-methoxybenzoate

ChemBase ID: 200539
Molecular Formular: C24H18O6
Molecular Mass: 402.39612
Monoisotopic Mass: 402.1103383
SMILES and InChIs

SMILES:
C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc(OC)ccc1)cc2
Canonical SMILES:
COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1cccc(c1)OC
InChI:
InChI=1S/C24H18O6/c1-27-17-8-6-15(7-9-17)12-22-23(25)20-11-10-19(14-21(20)30-22)29-24(26)16-4-3-5-18(13-16)28-2/h3-14H,1-2H3/b22-12-
InChIKey:
FLKXEKSIKIHGEO-UUYOSTAYSA-N

Cite this record

CBID:200539 http://www.chembase.cn/molecule-200539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3-methoxybenzoate
IUPAC Traditional name
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 3-methoxybenzoate
PubChem SID
164256449
PubChem CID
1758129

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758129 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.548367  LogD (pH = 7.4) 4.548367 
Log P 4.548367  Molar Refractivity 111.7756 cm3
Polarizability 42.45737 Å3 Polar Surface Area 71.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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